6-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 793527
• Molecular Formular: C30H34N4O3
• Molecular Mass: 498.61596
• Monoisotopic Mass: 498.26309097
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)C1Cc3c(OC1)cccc3)C2)c1ccncc1)CCN1CCCCC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCc2c(C1)cc(c(=O)n2CCN1CCCCC1)c1ccncc1
• InChI: InChI=1S/C30H34N4O3/c35-29(25-18-23-6-2-3-7-28(23)37-21-25)33-15-10-27-24(20-33)19-26(22-8-11-31-12-9-22)30(36)34(27)17-16-32-13-4-1-5-14-32/h2-3,6-9,11-12,19,25H,1,4-5,10,13-18,20-21H2
• InChIKey: ICDDVJUMMVZFGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 6-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 6-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-1-[2-(1-piperidinyl)ethyl]-3-(4-pyridinyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.57749534
• LogD (pH = 7.4): 1.210862
• Log P: 2.093924
• Molar Refractivity: 145.2939 cm^3
• Polarizability: 55.301643 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.89
• LOG S: -3.84
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5